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FeOs - A Framework for Equations of State and Classical Density Functional Theory
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Association schemes #147

Closed marcosfelt closed 1 year ago

marcosfelt commented 1 year ago

Is it possible to pass in multiple AssociationRecords to PC-SAFT so that I could have multiple association sites on a molecule?

prehner commented 1 year ago

Hello, that is fascinating timing. I am just finishing an update that allows for more flexible association schemes.

There are a lot of possible ways that association can be included in SAFT models, however, to keep it fast and ergonomic (especially for mixtures), we usually only consider specific subsets of possible association schemes.

If you let me know what your use case would be, i can see whether it fits in the planned update.

marcosfelt commented 1 year ago

Thanks for the quick response. To be honest, I am still not sure which association schemes yet since I will need to do some testing (if I even get to it!), so I'd suggest not changing your plans for me :) I'll use whatever you set up!